Molecular orbitals Active site 1 Atomistics 1 Band theory 1 Computation theory 1 Consistent-field calculations 1 Eigenvalues and eigenfunctions 1 Electronic properties 1 Electrostatic potential maps 1 Energy functionals 1 Ethylene 1 Field methods 1 Functional minimization 1 Graphical representations 1 Interaction energies 1 Localised 1 Machinery 1 Metabolism 1 Minimization methods 1 Molecular polarizabilities 1 Molecules 1 Non-uniform 1 Optical lattices 1 Optical- 1 Orbitals 1 Physical Phenomena 1 Program packages 1 Quantum Theory 1 Quantum theory 1 Quantum-mechanical calculation 1